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25-D-spirosta-3,5-diene
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Steroid Sapogenin
| Canonical Smiles | CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3=CC=CC[C@@]3([C@H]1CC2)C)C |
|---|---|
| InChI | InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5-7,17-18,20-24H,8-16H2,1-4H3/t17?,18-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 |
| InChIKey | OBADNQWAXJHNQF-RAZYJPRQSA-N |
| Formula | C27H40O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 396.62 |
| Rotatable Bonds | 0 |
| TPSA | 18.46 |
| LogP | 6.52 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 396.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Balanites aegyptiaca | Zygophyllaceae | Plantae | 886265 |
Showing of synonyms
25-D-spirosta-3,5-diene
- Dawidar A, Fayez M. (1969). Steroid sapogenins-xiii. The constituents of balanites aegyptiaca. Phytochemistry,1969,8(1),261-265. [View]
Pubchem:
54140909
No compound-protein relationship available.
SMILES: O1CCCCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)=CC=CC6
Level: 0
Mol. Weight: 396.62 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.52
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.97
- Plasma Protein Binding
- 71.29
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 15.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.27
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.59
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -39.15
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 1.22
- Fathead Minnow
- 3.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 421.23
- Hydration Free Energy
- -3.53
- Log(D) at pH=7.4
- 5.99
- Log(P)
- 6.77
- Log S
- -7.57
- Log(Vapor Pressure)
- -6.85
- Melting Point
- 146.58
- pKa Acid
- 12.43
- pKa Basic
- 7.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7974 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7895 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7577 |
| Beta-elicitin cinnamomin | P15569 | ELIB_PHYCI | Phytophthora cinnamomi | 3 | 0.7190 |